2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

C17H13FN4O4S — CID 126391555

IUPAC2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1n[nH]c(COc2ccccc2F)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O4S/c18-13-6-1-2-7-15(13)26-9-16-19-17(21-20-16)27-10-14(23)11-4-3-5-12(8-11)22(24)25/h1-8H,9-10H2,(H,19,20,21)
InChIKeyYLMGMTYBTARYAC-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.41
Rot. Bonds8

About 2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 126391555) has the molecular formula C17H13FN4O4S and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID126391555
Molecular FormulaC17H13FN4O4S
Molecular Weight388.38 g/mol
Exact Mass388.06
IUPAC Name2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1n[nH]c(COc2ccccc2F)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O4S/c18-13-6-1-2-7-15(13)26-9-16-19-17(21-20-16)27-10-14(23)11-4-3-5-12(8-11)22(24)25/h1-8H,9-10H2,(H,19,20,21)
InChIKeyYLMGMTYBTARYAC-UHFFFAOYSA-N
XLogP3.41
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(4-Methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1251269
1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2062299
2-[[5-[(2-Ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1251011
2-[[4-Methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1251550
2-({5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(3-nitrophenyl)ethanone
CID 1254031
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]thio}-1-(3-nitrophenyl)ethanone
CID 1258340
2-({4-methyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)-1-(3-nitrophenyl)ethanone
CID 2232077
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone
CID 693015
Cambridge id 5934851
CID 1117231
1-(3-Nitrophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1281681
Cambridge id 6584090
CID 2062300
1-(4-Nitrophenyl)-2-[5-(phenoxymethyl)-4-phenyl-4h-1,2,4-triazol-3-ylsulfanyl]ethanone
CID 24211709

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 126391555) is 2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is O=C(CSc1n[nH]c(COc2ccccc2F)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is YLMGMTYBTARYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4S/c18-13-6-1-2-7-15(13)26-9-16-19-17(21-20-16)27-10-14(23)11-4-3-5-12(8-11)22(24)25/h1-8H,9-10H2,(H,19,20,21).
What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 388.38 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 126391555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).